This data repository entry contains the following original data files that support the journal article "Chemical control of structure and guest uptake by aconformationally mobile porous material" (Nature, 2018). Powder Xray diffraction and NMR spectroscopy data in text/asci format. Crystallographic infromation files (.cif) for all reported crystal structures. These files require the use of free crystallographic software such as Mercury, Olex2 and Vesta. All file names in the data set refer to sample names in paper.